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Computational Spectroscopy and Molecular Dynamics of Soil Organic Matter Structure and Interactions with Mineral Surfaces and Solvated Ionic Species


EMSL Project ID
49179

Abstract

The aim of this proposal is to apply atomistic simulation methods to develop insight into the complex structure of soil organic matter (SOM) components, including structural changes and dynamics that take place when SOM components interact intramolecularly and with mineral surfaces and solvated ionic species. Large-scale, state-of-the-art molecular dynamics (MD) methods including metadynamics and replica exchange MD will be used to determine structural free energy minima, modes of interaction, and adsorption free energies of SOM complexes. For the salient structural features of soil complexation from these MD simulations, further computational spectroscopy calculations are performed to obtain parameters and generate simulated spectra for interpretation of spectroscopic data from NMR experiments at EMSL and XAS experiments at DOE light sources.

Project Details

Start Date
2015-10-26
End Date
2016-09-30
Status
Closed

Team

Principal Investigator

Amity Andersen
Institution
Environmental Molecular Sciences Laboratory

Team Members

Libor Kovarik
Institution
Pacific Northwest National Laboratory